Information card for entry 4304842

Structure parameters

• Common name: [PPh4][Mo(PPh3)(SCH2Ph)(mnt)2]
• Chemical name: Tetraphenylphosphonium bis(1,2-dicyanoethylenedithiolato) benzylthiolato triphenylphosphinato molybdate (IV)
• Formula: C57 H42 Mo N4 P2 S5
• Calculated formula: C57 H42 Mo N4 P2 S5
• SMILES: [Mo]12(SC(=C(S1)C#N)C#N)(SC(=C(S2)C#N)C#N)(SCc1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Selectivity of Thiolate Ligand and Preference of Substrate in Model Reactions of Dissimilatory Nitrate Reductase
• Authors of publication: Amit Majumdar; Kuntal Pal; Sabyasachi Sarkar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 3393 - 3401
• a: 13.976 ± 0.005 Å
• b: 20.679 ± 0.005 Å
• c: 19.302 ± 0.005 Å
• α: 90°
• β: 109.979 ± 0.005°
• γ: 90°
• Cell volume: 5243 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2098
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No